3IIQ

crystallographic analysis of bacterial signal peptidase in ternary complex with arylomycin a2 and a beta-sultam inhibitor

• Total interactions analyzed: 6
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 30
  • Norm. En. per Res.: -4.0979
• Hub Node: A(2)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-2.9793	-18.4409	-71.2476	-92.6678	57	2	1	3593	1	26	23
A-C	-42.7774	0.0	-83.982	-126.7594	32	4	7	2790	0	0	0
B-D	-40.532	0.0	-82.4064	-122.9384	30	3	7	2724	0	0	0

Interface residues

• A-B: ALA179A, ALA243B, ALA296A, ARG222B, ARG226A, ARG226B, ARG236A, ARG295A, ASN186A, ASN186B, ASP129A, ASP158B, ASP232A, GLN244B, GLU163B, GLU188A, GLU188B, GLU225B, GLU228A, GLY231A, GLY320A, GLY321A, HIS235A, HIS323A, ILE130A, ILE221B, ILE242B, ILE322A, LEU180A, LEU223B, LEU230A, LYS126A, LYS162B, LYS227A, PRO159B, PRO181A, PRO189B, PRO241B, SER161B, SER185A, SER185B, SER190B, SER224B, THR183A, THR183B, THR229A, THR234A, THR239B, THR297A, TYR184A, TYR184B, VAL160B, VAL182A, VAL187B, VAL233A, VAL240B, VAL247B
• A-C: ALA279A, ALA296A, ALA5C, ASP138A, ASP142A, GLN85A, GLU82A, GLY3C, GLY89A, ILE101A, ILE144A, ILE86A, LEU141A, LEU95A, LYS145A, MET91A, PHE100A, PHE133A, PHE84A, PRO83A, PRO87A, SER278A, SER88A, SER90A, TRP284A, TRP300A, TYR135A, TYR143A, TYR6C, VAL103A, VAL131A, VAL132A
• B-D: ALA279B, ALA296B, ALA5D, ASP142B, GLN85B, GLU82B, GLY3D, GLY89B, ILE101B, ILE144B, ILE86B, LEU141B, LEU95B, LYS145B, MET91B, PHE100B, PHE133B, PHE84B, PRO83B, PRO87B, SER278B, SER88B, SER90B, TRP284B, TYR135B, TYR143B, TYR6D, VAL103B, VAL131B, VAL132B